DALBAVANCIN B1

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C88H100Cl2N10O28
Molecular Weight	1816.692
Optical Activity	UNSPECIFIED
Defined Stereocenters	18 / 18
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1(NC(=O)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C3OC4=CC=C(C[C@H]5NC(=O)[C@H](NC)C6=CC(OC7=CC([C@H](NC5=O)C(=O)N[C@@H]8C(C=C2OC9=C(Cl)C=C(C=C9)[C@@H](O)[C@@H]%10NC(=O)[C@H](NC8=O)C%11=CC(=C(O)C=C%11)C%12=C(C=C(O)C=C%12O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)[C@H](NC%10=O)C(=O)NCCCN(C)C)=C3)=C(Cl)C(O)=C7)=C(O)C=C6)C=C4)C(O)=O

InChI

InChIKey=KCTVZQWWZORBCE-SZUNQUCBSA-N

InChI=1S/C88H100Cl2N10O28/c1-5-6-7-8-9-10-11-12-13-15-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-32-43-33-59(77)124-55-25-20-42(30-50(55)89)71(107)69-85(119)98-67(80(114)92-26-14-27-100(3)4)48-34-44(102)35-57(125-88-76(112)74(110)72(108)60(38-101)126-88)62(48)47-29-40(18-23-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-36-46(37-54(105)63(49)90)123-56-31-41(19-24-53(56)104)64(91-2)81(115)93-51(79(113)97-68)28-39-16-21-45(122-58)22-17-39/h16-25,29-37,51,60,64-76,78,87-88,91,101-105,107-112H,5-15,26-28,38H2,1-4H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C88H100Cl2N10O28
Molecular Weight	1816.692
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	18 / 18
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:32:19 UTC 2023` Edited by `admin` on `Fri Dec 15 16:32:19 UTC 2023`
Record UNII	1FX290CIM4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DALBAVANCIN B1

Common Name

English

RISTOMYCIN A AGLYCONE, 5,31-DICHLORO-38-DE(METHOXYCARBONYL)-7-DEMETHYL-19-DEOXY-56-O-(2-DEOXY-2-((1-OXODODECYL)AMINO)-.BETA.-D-GLUCOPYRANURONOSYL)-38-(((3-(DIMETHYLAMINO)PROPYL)AMINO)CARBONYL)-42-O-.ALPHA.-D-MANNOPYRANOSYL-N15-METHYL-

Systematic Name

English

Code System Code Type Description

CAS

171500-82-6

Created by admin on Fri Dec 15 16:32:19 UTC 2023 , Edited by admin on Fri Dec 15 16:32:19 UTC 2023

PRIMARY

FDA UNII

1FX290CIM4

Created by admin on Fri Dec 15 16:32:19 UTC 2023 , Edited by admin on Fri Dec 15 16:32:19 UTC 2023

PRIMARY

PUBCHEM

22834588

Created by admin on Fri Dec 15 16:32:19 UTC 2023 , Edited by admin on Fri Dec 15 16:32:19 UTC 2023

PRIMARY

Related Record Type Details


					1FX290CIM4

DALBAVANCIN B1

ACTIVE MOIETY